N,1-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 613795
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CC(c1onc(n1)CN(C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C18H25N7O2/c1-10(2)17-19-15(22-27-17)9-23(5)18(26)14-8-13(21-25(14)7)16-11(3)20-24(6)12(16)4/h8,10H,9H2,1-7H3
• InChIKey: YVIGLNJLEPSYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,1',3',5'-pentamethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5937164
• LogD (pH = 7.4): 1.5947295
• Log P: 1.5947424
• 摩尔折射率: 125.501 cm^3
• 极化性: 38.64808 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.99
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5